THEORETICAL-STUDIES ON THE STRUCTURES AND REACTIVITY OF SILYLENOIDS .2. THE REACTION OF H2SILICL WITH H2

被引：12

作者：

FENG, SY

DENG, CH

机构：

[1] Theoretical Chemistry Group, College of Chemistry, Shandong University, Jinan

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 186卷 / 2-3期

关键词：

D O I：

10.1016/S0009-2614(91)85136-K

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The reaction of silylenoid, H2SiLiCl, with H-2 has been investigated by ab initio molecular orbital theory. The structures of the reactants and transition state were optimized with STO-3G and 3-21G basis sets. The activation barriers of the reaction are 48.8 kcal/mol (STO-3G) and 39.5 kcal/mol (3-21G). The reaction of H2SiLiCl with H-2 resembles the insertion reaction of silylene SiH2 with H-2. The electronic energies, Mulliken populations, dipole moments of various structures are also given and analyzed.

引用

页码：248 / 252

页数：5

共 18 条

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